2,3,5-Triphenyl-2H-tetrazol-3-ium chloride

Introduction

CAS No. :	298-96-4	MDL No. :	MFCD00011963
Formula :	C19H15ClN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PKDBCJSWQUOKDO-UHFFFAOYSA-M
M.W :	334.80	Pubchem ID :	9283
Synonyms :	2,3,5-Triphenyltetrazolium chloride;TPTZ;Tetrazolium (chloride);TTC	Chemical Name :	2,3,5-Triphenyl-2H-tetrazol-3-ium chloride

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.31
TPSA :	34.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.42
Log Po/w (XLOGP3) :	7.16
Log Po/w (WLOGP) :	0.21
Log Po/w (MLOGP) :	4.15
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	2.35

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.94
Solubility :	0.0000386 mg/ml ; 0.000000115 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.71
Solubility :	0.00000657 mg/ml ; 0.0000000196 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.38
Solubility :	0.000139 mg/ml ; 0.000000414 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

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